2,2,2-trifluoroethyl 6-fluoro-7-[[6-[(5R)-5-methyl-6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl]-2-pyridinyl]carbamoyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate

C24H22F4N6O3 — CID 155157577

IUPAC2,2,2-trifluoroethyl 6-fluoro-7-[[6-[(5R)-5-methyl-6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl]-2-pyridinyl]carbamoyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate
SMILESC[C@@H]1CCc2nnc(-c3cccc(NC(=O)c4cc5c(cc4F)CCN(C(=O)OCC(F)(F)F)C5)n3)n21
InChIInChI=1S/C24H22F4N6O3/c1-13-5-6-20-31-32-21(34(13)20)18-3-2-4-19(29-18)30-22(35)16-9-15-11-33(8-7-14(15)10-17(16)25)23(36)37-12-24(26,27)28/h2-4,9-10,13H,5-8,11-12H2,1H3,(H,29,30,35)/t13-/m1/s1
InChIKeyLARQAJOVSTXWOM-CYBMUJFWSA-N
MW518.47 g/mol
LogP4.30
Rot. Bonds4

About 2,2,2-trifluoroethyl 6-fluoro-7-[[6-[(5R)-5-methyl-6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl]-2-pyridinyl]carbamoyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate

2,2,2-trifluoroethyl 6-fluoro-7-[[6-[(5R)-5-methyl-6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl]-2-pyridinyl]carbamoyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate (PubChem CID 155157577) has the molecular formula C24H22F4N6O3 and a molecular weight of 518.47 g/mol. Its IUPAC name is 2,2,2-trifluoroethyl 6-fluoro-7-[[6-[(5R)-5-methyl-6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl]-2-pyridinyl]carbamoyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate.

Molecular Properties

Compound Name2,2,2-trifluoroethyl 6-fluoro-7-[[6-[(5R)-5-methyl-6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl]-2-pyridinyl]carbamoyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate
PubChem CID155157577
Molecular FormulaC24H22F4N6O3
Molecular Weight518.47 g/mol
Exact Mass518.17
IUPAC Name2,2,2-trifluoroethyl 6-fluoro-7-[[6-[(5R)-5-methyl-6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl]-2-pyridinyl]carbamoyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate
SMILESC[C@@H]1CCc2nnc(-c3cccc(NC(=O)c4cc5c(cc4F)CCN(C(=O)OCC(F)(F)F)C5)n3)n21
InChIInChI=1S/C24H22F4N6O3/c1-13-5-6-20-31-32-21(34(13)20)18-3-2-4-19(29-18)30-22(35)16-9-15-11-33(8-7-14(15)10-17(16)25)23(36)37-12-24(26,27)28/h2-4,9-10,13H,5-8,11-12H2,1H3,(H,29,30,35)/t13-/m1/s1
InChIKeyLARQAJOVSTXWOM-CYBMUJFWSA-N
XLogP4.30
TPSA102.24 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500518.47
LogP ≤ 54.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 2,2,2-trifluoroethyl 6-fluoro-7-[[6-[(5R)-5-methyl-6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl]-2-pyridinyl]carbamoyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2,2,2-trifluoroethyl 6-fluoro-7-[[6-[(5R)-5-methyl-6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl]-2-pyridinyl]carbamoyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate?
The IUPAC name of 2,2,2-trifluoroethyl 6-fluoro-7-[[6-[(5R)-5-methyl-6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl]-2-pyridinyl]carbamoyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate (CID 155157577) is 2,2,2-trifluoroethyl 6-fluoro-7-[[6-[(5R)-5-methyl-6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl]-2-pyridinyl]carbamoyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate.
What is the SMILES notation for 2,2,2-trifluoroethyl 6-fluoro-7-[[6-[(5R)-5-methyl-6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl]-2-pyridinyl]carbamoyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate?
The canonical SMILES for 2,2,2-trifluoroethyl 6-fluoro-7-[[6-[(5R)-5-methyl-6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl]-2-pyridinyl]carbamoyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate is C[C@@H]1CCc2nnc(-c3cccc(NC(=O)c4cc5c(cc4F)CCN(C(=O)OCC(F)(F)F)C5)n3)n21.
What is the InChIKey of 2,2,2-trifluoroethyl 6-fluoro-7-[[6-[(5R)-5-methyl-6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl]-2-pyridinyl]carbamoyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate?
The InChIKey is LARQAJOVSTXWOM-CYBMUJFWSA-N. The full InChI is InChI=1S/C24H22F4N6O3/c1-13-5-6-20-31-32-21(34(13)20)18-3-2-4-19(29-18)30-22(35)16-9-15-11-33(8-7-14(15)10-17(16)25)23(36)37-12-24(26,27)28/h2-4,9-10,13H,5-8,11-12H2,1H3,(H,29,30,35)/t13-/m1/s1.
What are the key properties of 2,2,2-trifluoroethyl 6-fluoro-7-[[6-[(5R)-5-methyl-6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl]-2-pyridinyl]carbamoyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate?
2,2,2-trifluoroethyl 6-fluoro-7-[[6-[(5R)-5-methyl-6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl]-2-pyridinyl]carbamoyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate has a molecular weight of 518.47 g/mol, XLogP of 4.30, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2,2-trifluoroethyl 6-fluoro-7-[[6-[(5R)-5-methyl-6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl]-2-pyridinyl]carbamoyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate is sourced from PubChem (CID 155157577), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).